|Effects of rare-earth on the cohesion of Ni Sigma 5 (012) grain boundary from first-principles calculations|
|Liu, WG; Han, H; Ren, CL; Yin, HQ; Zou, Y; Huai, P; Xu, HJ
|Source Publication||COMPUTATIONAL MATERIALS SCIENCE
|Abstract||A first-principles calculation is performed to investigate the effect of segregated rare-earth (RE) on a Sigma 5 (012) nickel grain boundary (GB). Energetic studies show that the GB substitutional site is the preferred segregation site for all the REs. According to the Rice-Wang model, the strengthening/embrittling energy is calculated to find that all the REs can impair the GB cohesion. Furthermore, the strengthening/embrittling energy is decomposed into the mechanical and chemical components. The radius and charge of the RE in GB, along with the charge density distribution, are analyzed to uncover the physical origins of these two components and their change tendencies. Our work presents a fundamental understanding of the effects of all the REs on the Ni GB cohesion systematically for the first time. (C) 2014 Elsevier B. V. All rights reserved.|
Liu, WG,Han, H,Ren, CL,et al. Effects of rare-earth on the cohesion of Ni Sigma 5 (012) grain boundary from first-principles calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2015,96:374—378.
Liu, WG.,Han, H.,Ren, CL.,Yin, HQ.,Zou, Y.,...&Xu, HJ.(2015).Effects of rare-earth on the cohesion of Ni Sigma 5 (012) grain boundary from first-principles calculations.COMPUTATIONAL MATERIALS SCIENCE,96,374—378.
Liu, WG,et al."Effects of rare-earth on the cohesion of Ni Sigma 5 (012) grain boundary from first-principles calculations".COMPUTATIONAL MATERIALS SCIENCE 96(2015):374—378.
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